2-methyl-1-sulfanyl-2,3,4,5-tetrahydroazepine

C7H13NS — CID 151294839

IUPAC2-methyl-1-sulfanyl-2,3,4,5-tetrahydroazepine
SMILESCC1CCCC=CN1S
InChIInChI=1S/C7H13NS/c1-7-5-3-2-4-6-8(7)9/h4,6-7,9H,2-3,5H2,1H3
InChIKeyOBEMUDGQALEUSI-UHFFFAOYSA-N
MW143.26 g/mol
LogP2.22
Rot. Bonds

About 2-methyl-1-sulfanyl-2,3,4,5-tetrahydroazepine

2-methyl-1-sulfanyl-2,3,4,5-tetrahydroazepine (PubChem CID 151294839) has the molecular formula C7H13NS and a molecular weight of 143.26 g/mol. Its IUPAC name is 2-methyl-1-sulfanyl-2,3,4,5-tetrahydroazepine.

Molecular Properties

Compound Name2-methyl-1-sulfanyl-2,3,4,5-tetrahydroazepine
PubChem CID151294839
Molecular FormulaC7H13NS
Molecular Weight143.26 g/mol
Exact Mass143.08
IUPAC Name2-methyl-1-sulfanyl-2,3,4,5-tetrahydroazepine
SMILESCC1CCCC=CN1S
InChIInChI=1S/C7H13NS/c1-7-5-3-2-4-6-8(7)9/h4,6-7,9H,2-3,5H2,1H3
InChIKeyOBEMUDGQALEUSI-UHFFFAOYSA-N
XLogP2.22
TPSA3.24 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500143.26
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze 2-methyl-1-sulfanyl-2,3,4,5-tetrahydroazepine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(1Z)-6-methylcyclononene
CID 22177377
1-cyclohex-2-en-1-yl-2-methylpyrrolidine
CID 126995474
1-hydroxy-2-methyl-3,4-dihydro-2H-pyridine
CID 129281875
1-(cyclohex-2-en-1-ylmethyl)-2-methylpyrrolidine
CID 91027926
ethane;3-methylcyclohexene
CID 145337562
ethane;4-methylcycloheptene
CID 142851134
(1-cyclohex-2-en-1-yl-6-methylpiperidin-2-yl)methanamine
CID 114620565
2-(2,6-dimethylpiperidin-1-yl)ethanethiol
CID 19607260
(2R,6R)-2,6-dimethyl-1-propan-2-ylpiperidine
CID 130875650
(2,6-dimethylpiperidin-1-yl)-dimethylborane
CID 169243459
bromo-(2,6-dimethylpiperidin-1-yl)silane
CID 140711295
9-methylcyclopentadecene
CID 154291341

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-sulfanyl-2,3,4,5-tetrahydroazepine?
The IUPAC name of 2-methyl-1-sulfanyl-2,3,4,5-tetrahydroazepine (CID 151294839) is 2-methyl-1-sulfanyl-2,3,4,5-tetrahydroazepine.
What is the SMILES notation for 2-methyl-1-sulfanyl-2,3,4,5-tetrahydroazepine?
The canonical SMILES for 2-methyl-1-sulfanyl-2,3,4,5-tetrahydroazepine is CC1CCCC=CN1S.
What is the InChIKey of 2-methyl-1-sulfanyl-2,3,4,5-tetrahydroazepine?
The InChIKey is OBEMUDGQALEUSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13NS/c1-7-5-3-2-4-6-8(7)9/h4,6-7,9H,2-3,5H2,1H3.
What are the key properties of 2-methyl-1-sulfanyl-2,3,4,5-tetrahydroazepine?
2-methyl-1-sulfanyl-2,3,4,5-tetrahydroazepine has a molecular weight of 143.26 g/mol, XLogP of 2.22, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-sulfanyl-2,3,4,5-tetrahydroazepine is sourced from PubChem (CID 151294839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).